3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide

C24H27ClN6O2 — CID 69321955

IUPAC3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide
SMILESCCNC(=O)c1cc(Nc2nccc(N(C)c3cccc(Cl)c3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C24H27ClN6O2/c1-3-26-23(32)17-13-19(16-21(14-17)31-9-11-33-12-10-31)28-24-27-8-7-22(29-24)30(2)20-6-4-5-18(25)15-20/h4-8,13-16H,3,9-12H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyRUCRBQADBTWYGO-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.23
Rot. Bonds7

About 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide

3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide (PubChem CID 69321955) has the molecular formula C24H27ClN6O2 and a molecular weight of 466.97 g/mol. Its IUPAC name is 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide
PubChem CID69321955
Molecular FormulaC24H27ClN6O2
Molecular Weight466.97 g/mol
Exact Mass466.19
IUPAC Name3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide
SMILESCCNC(=O)c1cc(Nc2nccc(N(C)c3cccc(Cl)c3)n2)cc(N2CCOCC2)c1
InChIInChI=1S/C24H27ClN6O2/c1-3-26-23(32)17-13-19(16-21(14-17)31-9-11-33-12-10-31)28-24-27-8-7-22(29-24)30(2)20-6-4-5-18(25)15-20/h4-8,13-16H,3,9-12H2,1-2H3,(H,26,32)(H,27,28,29)
InChIKeyRUCRBQADBTWYGO-UHFFFAOYSA-N
XLogP4.23
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide with MolForge

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Related Compounds

Momelotinib
CID 25062766
Bisanilinopyrimidine, 9l
CID 70702159
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(morpholin-4-yl)propyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327877
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 42
CID 5327889
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 43
CID 5327890
3-(2,6-Dichlorophenyl)-1-methyl-7-{[3-(morpholin-4-yl)propyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328710
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(morpholin-4-yl)butyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328711
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(morpholin-4-yl)phenyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328721
PD-173952
CID 5328733
2,6-Dichloro-N-{2-[(2-{[(2s)-1-Hydroxypropan-2-Yl]amino}-6-Methylpyrimidin-4-Yl)amino]pyridin-4-Yl}benzamide
CID 68672618
Bisanilinopyrimidine, 9a
CID 70702148
Bisanilinopyrimidine, 9b
CID 70702149

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide (CID 69321955) is 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide is CCNC(=O)c1cc(Nc2nccc(N(C)c3cccc(Cl)c3)n2)cc(N2CCOCC2)c1.
What is the InChIKey of 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide?
The InChIKey is RUCRBQADBTWYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2/c1-3-26-23(32)17-13-19(16-21(14-17)31-9-11-33-12-10-31)28-24-27-8-7-22(29-24)30(2)20-6-4-5-18(25)15-20/h4-8,13-16H,3,9-12H2,1-2H3,(H,26,32)(H,27,28,29).
What are the key properties of 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide?
3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide has a molecular weight of 466.97 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-N-methylanilino)pyrimidin-2-yl]amino]-N-ethyl-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 69321955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).